(benzylsulfamoyl)({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl})amine

• ChemBase编号: 393344
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: S(=O)(=O)(NCc1noc(c1)CC(C)C)NCc1ccccc1
• Canonical SMILES: CC(Cc1onc(c1)CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C15H21N3O3S/c1-12(2)8-15-9-14(18-21-15)11-17-22(19,20)16-10-13-6-4-3-5-7-13/h3-7,9,12,16-17H,8,10-11H2,1-2H3
• InChIKey: DGWCMLKQGZWXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl})amine
• 别名: N-benzyl-N'-[(5-isobutylisoxazol-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.449134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.804639
• LogD (pH = 7.4): 1.801264
• Log P: 1.8046832
• 摩尔折射率: 85.6033 cm^3
• 极化性: 33.72779 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.4
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6